4-({2-[1-(1-ethyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}methyl)pyridine

• ChemBase编号: 628877
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(nn(cc1)CC)C(=O)N1CC(c2n(ccn2)Cc2ccncc2)CCC1
• Canonical SMILES: CCn1ccc(n1)C(=O)N1CCCC(C1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C20H24N6O/c1-2-26-12-7-18(23-26)20(27)25-11-3-4-17(15-25)19-22-10-13-24(19)14-16-5-8-21-9-6-16/h5-10,12-13,17H,2-4,11,14-15H2,1H3
• InChIKey: KZJWTWFJRADVKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2-[1-(1-ethyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 4-({2-[1-(1-ethylpyrazole-3-carbonyl)piperidin-3-yl]imidazol-1-yl}methyl)pyridine
• 别名: 4-[(2-{1-[(1-ethyl-1H-pyrazol-3-yl)carbonyl]-3-piperidinyl}-1H-imidazol-1-yl)methyl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.68677944
• LogD (pH = 7.4): 1.5707569
• Log P: 1.6024377
• 摩尔折射率: 114.5999 cm^3
• 极化性: 38.929844 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.81
• LOG S: -1.18
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5